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NCID-ZINC06006735

 MMsINC code: MMs02516227
Type: Neutral
Formula: C17H12N2O4
SMILES:   OC1(N2C(=Nc3c1cccc3)C(=O)c1c2cccc1)C(OC)=O
InChI:   InChI=1/C17H12N2O4/c1-23-16(21)17(22)11-7-3-4-8-12(11)18-15-14(20)10-6-2-5-9-13(10)19(15)17/h2-9,22H,1H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=103.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.293 g/mol  logS: -4.23735  SlogP: 2.0627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141674  Sterimol/B1: 2.14095  Sterimol/B2: 2.56117  Sterimol/B3: 5.76554
  Sterimol/B4: 8.24082  Sterimol/L: 14.1959 
 
 Surface and Volume Properties
  Accessible surface: 503.864  Positive charged surface: 292.929  Negative charged surface: 210.935  Volume: 273.5
  Hydrophobic surface: 383.428  Hydrophilic surface: 120.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.